CID 102707

O,o-diethyl s-(1,2,2-trichloroethyl) phosphorothioate

Structural Information

Molecular Formula

C₆H₁₂Cl₃O₃PS

SMILES

CCOP(=O)(OCC)SC(C(Cl)Cl)Cl

InChI

InChI=1S/C6H12Cl3O3PS/c1-3-11-13(10,12-4-2)14-6(9)5(7)8/h5-6H,3-4H2,1-2H3

InChIKey

HGDGWEKDDGPTFH-UHFFFAOYSA-N

Compound name

1,1,2-trichloro-2-diethoxyphosphorylsulfanylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.93103 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.938306	150.6
[M+Na]+	322.920248	158.3
[M-H]-	298.923754	149.8
[M+NH4]+	317.964853	168.5
[M+K]+	338.894188	154.4
[M+H-H2O]+	282.928290	147.0
[M+HCOO]-	344.929231	157.6
[M+CH3COO]-	358.944881	198.4
[M+Na-2H]-	320.905696	148.9
[M]+	299.93048142	159.5
[M]-	299.93157858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe